6-ethyl-7-methoxy-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromen-4-one

• ChemBase ID: 181791
• Molecular Formular: C21H17NO3S
• Molecular Mass: 363.42958
• Monoisotopic Mass: 363.09291441
• SMILES: c1(c2nc(sc2)c2ccccc2)c(=O)c2c(oc1)cc(c(c2)CC)OC
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C21H17NO3S/c1-3-13-9-15-19(10-18(13)24-2)25-11-16(20(15)23)17-12-26-21(22-17)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
• InChIKey: TWRBFHQTZODQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-methoxy-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-methoxy-3-(2-phenyl-1,3-thiazol-4-yl)chromen-4-one

Database IDs

• PubChem SID: 164237701
• PubChem CID: 984090

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2073
• LogD (pH = 7.4): 5.2073007
• Log P: 5.2073007
• Molar Refractivity: 111.7836 cm^3
• Polarizability: 39.446423 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds